1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea

C25H24FN5O2 — CID 166631275

IUPAC1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea
SMILESCCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1F
InChIInChI=1S/C25H24FN5O2/c1-2-33-23-15-22-20(14-21(23)26)24(29-16-28-22)27-13-12-17-8-10-19(11-9-17)31-25(32)30-18-6-4-3-5-7-18/h3-11,14-16H,2,12-13H2,1H3,(H,27,28,29)(H2,30,31,32)
InChIKeySEDMTMSVJDRRTN-UHFFFAOYSA-N
MW445.50 g/mol
LogP5.47
Rot. Bonds8

About 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea

1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea (PubChem CID 166631275) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea
PubChem CID166631275
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea
SMILESCCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1F
InChIInChI=1S/C25H24FN5O2/c1-2-33-23-15-22-20(14-21(23)26)24(29-16-28-22)27-13-12-17-8-10-19(11-9-17)31-25(32)30-18-6-4-3-5-7-18/h3-11,14-16H,2,12-13H2,1H3,(H,27,28,29)(H2,30,31,32)
InChIKeySEDMTMSVJDRRTN-UHFFFAOYSA-N
XLogP5.47
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea (CID 166631275) is 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea is CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1F.
What is the InChIKey of 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea?
The InChIKey is SEDMTMSVJDRRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-2-33-23-15-22-20(14-21(23)26)24(29-16-28-22)27-13-12-17-8-10-19(11-9-17)31-25(32)30-18-6-4-3-5-7-18/h3-11,14-16H,2,12-13H2,1H3,(H,27,28,29)(H2,30,31,32).
What are the key properties of 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea?
1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea has a molecular weight of 445.50 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 166631275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).